3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol

C25H29FN6O4S2 — CID 126689788

About 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol (PubChem CID 126689788) has the molecular formula C25H29FN6O4S2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol.

Molecular Properties

• Compound Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol
• PubChem CID: 126689788
• Molecular Formula: C25H29FN6O4S2
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.17
• IUPAC Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12
• InChI: InChI=1S/C25H29FN6O4S2/c1-30(25-28-21(15-37-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)38(2,35)36/h3-7,9,15,17,23,33-34H,8,10-14H2,1-2H3
• InChIKey: WKOLFAZEHBNTIG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol?

The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol (CID 126689788) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol.

What is the SMILES notation for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol?

The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.

What is the InChIKey of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol?

The InChIKey is WKOLFAZEHBNTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S2/c1-30(25-28-21(15-37-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)38(2,35)36/h3-7,9,15,17,23,33-34H,8,10-14H2,1-2H3.

What are the key properties of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol has a molecular weight of 560.68 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propane-1,1-diol is sourced from PubChem (CID 126689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).